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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnZnTe2 by Materials Project

MnZnTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent ZnTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Zn–Te bond lengths are 2.70 Å. Te2- is bonded to two equivalent Mn2+ and two equivalent Zn2+ atoms to form corner-sharing TeMn2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnTe4 by Materials Project

Mn2ZnTe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent ZnTe4 tetrahedra and edges with six equivalent MnTe6 octahedra. All Mn–Te bond lengths are 2.79 Å. Zn2+ is bonded to four equivalent Te2- atoms to form ZnTe4 tetrahedra that share corners with twelve equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Te bond lengths are 2.68 Å. Te2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing TeMn3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnTe4 by Materials Project

MnZnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent ZnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.84 Å) and four longer (2.86 Å) Mn–Te bond lengths. Zn2+ is bonded to six Te+1.50- atoms to form ZnTe6 octahedra that share corners with four equivalent ZnTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. All Zn–Te bond lengths are 2.89 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mn4+, two equivalent Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mn4+, one Zn2+, and one Te+1.50- atom. The Te–Te bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnTe2 by Materials Project

MnZnTe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.71 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing TeMnZn3 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing TeMn3Zn tetrahedra.

36 MATERIALS SCIENCE↗